4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C19H35N5O7S — CID 22697225

About 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22697225) has the molecular formula C19H35N5O7S and a molecular weight of 477.58 g/mol. Its IUPAC name is 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22697225
• Molecular Formula: C19H35N5O7S
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.23
• IUPAC Name: 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CCCCN)NC(=O)C(N)CCC(=O)O)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C19H35N5O7S/c1-11(19(30)31)22-17(28)14(8-10-32-2)24-18(29)13(5-3-4-9-20)23-16(27)12(21)6-7-15(25)26/h11-14H,3-10,20-21H2,1-2H3,(H,22,28)(H,23,27)(H,24,29)(H,25,26)(H,30,31)
• InChIKey: SIUGFZLRKKLAPE-UHFFFAOYSA-N
• XLogP: -1.38
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 22697225) is 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(CCCCN)NC(=O)C(N)CCC(=O)O)C(=O)NC(C)C(=O)O.

What is the InChIKey of 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SIUGFZLRKKLAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O7S/c1-11(19(30)31)22-17(28)14(8-10-32-2)24-18(29)13(5-3-4-9-20)23-16(27)12(21)6-7-15(25)26/h11-14H,3-10,20-21H2,1-2H3,(H,22,28)(H,23,27)(H,24,29)(H,25,26)(H,30,31).

What are the key properties of 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 477.58 g/mol, XLogP of -1.38, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22697225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).